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COMGENEX-ZINC06771051

 MMsINC code: MMs01204019
Type: Neutral
Formula: C21H30FNO5
SMILES:   Fc1ccccc1COC1(CC(OCC2CC2)C(O)C(O)C1)C(=O)NC(C)C
InChI:   InChI=1/C21H30FNO5/c1-13(2)23-20(26)21(28-12-15-5-3-4-6-16(15)22)9-17(24)19(25)18(10-21)27-11-14-7-8-14/h3-6,13-14,17-19,24-25H,7-12H2,1-2H3,(H,23,26)/t17-,18+,19-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=111.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.471 g/mol  logS: -3.5417  SlogP: 2.1829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179939  Sterimol/B1: 2.67745  Sterimol/B2: 3.66982  Sterimol/B3: 6.33628
  Sterimol/B4: 8.84219  Sterimol/L: 18.0526 
 
 Surface and Volume Properties
  Accessible surface: 679.583  Positive charged surface: 440.528  Negative charged surface: 239.055  Volume: 382
  Hydrophobic surface: 493.201  Hydrophilic surface: 186.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.